Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

• Type: Article in International Scientific Journal
• Date: 2016

Authors

Riccardo Concu (Author) FCUP; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: International Journal Of Molecular Sciences

Vol. 17

Final page: 1083

ISSN: 1661-6596

Publisher: MDPI

Indexing

ISI Web of Knowledge - 5 Citations

Scopus - 5 Citations

Other information

Authenticus ID: P-00K-P49

DOI: 10.3390/ijms17071083

Abstract (EN): In the past few years, the sol-gel polycondensation technique has been increasingly employed with great success as an alternative approach to the preparation of molecularly imprinted materials (MIMs). The main aim of this study was to study, through a series of molecular dynamics (MD) simulations, the selectivity of an imprinted silica xerogel towards a new templatethe (+/-)-2-(P-Isobutylphenyl) propionic acid (Ibuprofen, IBU). We have previously demonstrated the affinity of this silica xerogel toward a similar molecule. In the present study, we simulated the imprinting process occurring in a sol-gel mixture using the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field, in order to evaluate the selectivity of this xerogel for a template molecule. In addition, for the first time, we have developed and verified a new parameterisation for the Ibuprofen((R)) based on the OPLS-AA framework. To evaluate the selectivity of the polymer, we have employed both the radial distribution functions, interaction energies and cluster analyses.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11